Compound information
- Natural Products
- ZC485807
- Molecular Formula
- C17H22N2O3S
- Molecular Weight
- 334.135113564 g/mol
- Structure
-
- IUPAC Name
- cyclopropyl-(4-indan-5-ylsulfonylpiperazin-1-yl)methanone
- InChI
- InChI=1S/C17H22N2O3S/c20-17(14-4-5-14)18-8-10-19(11-9-18)23(21,22)16-7-6-13-2-1-3-15(13)12-16/h6-7,12,14H,1-5,8-11H2
- InChI Key
- TXZWWVPRKBRVIE-UHFFFAOYSA-N
- SMILES
- O=C(C1CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
- Source
- ZINC000007309811
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 57.69 Å2 | LogP | 2.249 |
| LogS | -3.613 | LogD | 2.208 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.684 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.857 | Caco-2 | -4.423 |
| MDCK | -4.803 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.989 | PPB | 100.162 |
| VD | 1.106 | Fu | 0.835 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.395 |
| CYP2A6 substrate | 0.317 | CYP2B6 substrate | 0.596 |
| CYP2C19 inhibitor | 0.883 | CYP2C19 substrate | 0.719 |
| CYP2C8 substrate | 0.6 | CYP2C9 inhibitor | 0.304 |
| CYP2C9 substrate | 0.273 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.567 | CYP2E1 substrate | 0.203 |
| CYP3A4 inhibitor | 0.118 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.092 | CL | 4.723 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.36 | Hepatotoxicity | 0.708 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.258 |
| FDAMDD | 0.817 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.518 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.223 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.663 | IGC50 | 3.476 |
| LC50FM | -10.031 | LC50DM | -0.677 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.192 | NR-AR-LBD | 0.327 |
| NR-AhR | 0.166 | NR-Aromatase | 0.679 |
| NR-ER | 0.364 | NR-ER-LBD | 0.448 |
| NR-PPAR-gamma | 0.195 | SR-ARE | 0.512 |
| SR-ATAD5 | 0.271 | SR-HSE | 0.18 |
| SR-MMP | 0.015 | SR-p53 | 0.046 |
Similar covalent drugs
No similar covalent drugs found for this compound.